dimethyl 2-(2-methoxyphenyl)iminobutanedioate

C13H15NO5 — CID 90950078

IUPACdimethyl 2-(2-methoxyphenyl)iminobutanedioate
SMILESCOC(=O)C/C(=N\c1ccccc1OC)C(=O)OC
InChIInChI=1S/C13H15NO5/c1-17-11-7-5-4-6-9(11)14-10(13(16)19-3)8-12(15)18-2/h4-7H,8H2,1-3H3/b14-10+
InChIKeyXOLIUPYIJJDEGK-GXDHUFHOSA-N
MW265.26 g/mol
LogP1.50
Rot. Bonds5

About dimethyl 2-(2-methoxyphenyl)iminobutanedioate

dimethyl 2-(2-methoxyphenyl)iminobutanedioate (PubChem CID 90950078) has the molecular formula C13H15NO5 and a molecular weight of 265.26 g/mol. Its IUPAC name is dimethyl 2-(2-methoxyphenyl)iminobutanedioate.

Molecular Properties

Compound Namedimethyl 2-(2-methoxyphenyl)iminobutanedioate
PubChem CID90950078
Molecular FormulaC13H15NO5
Molecular Weight265.26 g/mol
Exact Mass265.10
IUPAC Namedimethyl 2-(2-methoxyphenyl)iminobutanedioate
SMILESCOC(=O)C/C(=N\c1ccccc1OC)C(=O)OC
InChIInChI=1S/C13H15NO5/c1-17-11-7-5-4-6-9(11)14-10(13(16)19-3)8-12(15)18-2/h4-7H,8H2,1-3H3/b14-10+
InChIKeyXOLIUPYIJJDEGK-GXDHUFHOSA-N
XLogP1.50
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze dimethyl 2-(2-methoxyphenyl)iminobutanedioate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-(2-methoxyphenyl)iminobutanedioate?
The IUPAC name of dimethyl 2-(2-methoxyphenyl)iminobutanedioate (CID 90950078) is dimethyl 2-(2-methoxyphenyl)iminobutanedioate.
What is the SMILES notation for dimethyl 2-(2-methoxyphenyl)iminobutanedioate?
The canonical SMILES for dimethyl 2-(2-methoxyphenyl)iminobutanedioate is COC(=O)C/C(=N\c1ccccc1OC)C(=O)OC.
What is the InChIKey of dimethyl 2-(2-methoxyphenyl)iminobutanedioate?
The InChIKey is XOLIUPYIJJDEGK-GXDHUFHOSA-N. The full InChI is InChI=1S/C13H15NO5/c1-17-11-7-5-4-6-9(11)14-10(13(16)19-3)8-12(15)18-2/h4-7H,8H2,1-3H3/b14-10+.
What are the key properties of dimethyl 2-(2-methoxyphenyl)iminobutanedioate?
dimethyl 2-(2-methoxyphenyl)iminobutanedioate has a molecular weight of 265.26 g/mol, XLogP of 1.50, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-(2-methoxyphenyl)iminobutanedioate is sourced from PubChem (CID 90950078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).